Chitosan effects on the electronic properties of unpassivated triangular ZnO nanowires oriented along [0001] directions, an ab initio study*

ZnO nanowires (ZnONWs), have been the most investigated materials during last two decades. Due to its unics characteristics, these NWs can be applied in LEDs, nano-lasers, detectors and sensors and solar cells [1]. In this work we study from a theoretical framework the effect of chitosan on the electronic properties for triangular ZnO nanowires. All calculations were carried out using Density Functional Theory implemented in the SIESTA code [2] . We considered six different positions of chitosan molecule on the surface of the nanowire with the variation of the amine position. All considered configurations were relaxed to the minimum energy to obtain well converged results. Our results shows that all configurations considered in this research are chemical stable, besides, the interaction of NW's surface with OH radical of chitosan produce flat states inside the band gap energy similar to p-doping [3].